2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide

C15H9ClFN5O3 — CID 47049155

IUPAC2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9ClFN5O3/c16-12-6-10(22(24)25)2-3-11(12)15(23)20-9-1-4-14(13(17)5-9)21-8-18-7-19-21/h1-8H,(H,20,23)
InChIKeyAFYDWHYBRCGRRQ-UHFFFAOYSA-N
MW361.72 g/mol
LogP3.22
Rot. Bonds4

About 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide

2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 47049155) has the molecular formula C15H9ClFN5O3 and a molecular weight of 361.72 g/mol. Its IUPAC name is 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
PubChem CID47049155
Molecular FormulaC15H9ClFN5O3
Molecular Weight361.72 g/mol
Exact Mass361.04
IUPAC Name2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9ClFN5O3/c16-12-6-10(22(24)25)2-3-11(12)15(23)20-9-1-4-14(13(17)5-9)21-8-18-7-19-21/h1-8H,(H,20,23)
InChIKeyAFYDWHYBRCGRRQ-UHFFFAOYSA-N
XLogP3.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55818987
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
CID 55813608
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
CID 55882713

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide (CID 47049155) is 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is AFYDWHYBRCGRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5O3/c16-12-6-10(22(24)25)2-3-11(12)15(23)20-9-1-4-14(13(17)5-9)21-8-18-7-19-21/h1-8H,(H,20,23).
What are the key properties of 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 361.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 47049155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).